LAMMPS (27 Nov 2018)
  using 1 OpenMP thread(s) per MPI task
# 2-d LJ flow simulation

dimension	2
boundary	p s p

atom_style	atomic
neighbor	0.3 bin
neigh_modify	delay 5

# create geometry

lattice		hex 0.7
Lattice spacing in x,y,z = 1.28436 2.22457 1.28436
region		box block 0 20 0 10 -0.25 0.25
create_box	3 box
Created orthogonal box = (0 0 -0.321089) to (25.6871 22.2457 0.321089)
  1 by 1 by 1 MPI processor grid
create_atoms	1 box
Created 420 atoms
  Time spent = 0.000394583 secs

mass		1 1.0
mass		2 1.0
mass		3 1.0

# LJ potentials

pair_style	lj/cut 1.12246
pair_coeff	* * 1.0 1.0 1.12246

# define groups

region	     1 block INF INF INF 1.25 INF INF
group	     lower region 1
60 atoms in group lower
region	     2 block INF INF 8.75 INF INF INF
group	     upper region 2
60 atoms in group upper
group	     boundary union lower upper
120 atoms in group boundary
group	     flow subtract all boundary
300 atoms in group flow

set	     group lower type 2
  60 settings made for type
set	     group upper type 3
  60 settings made for type

# initial velocities

compute	     mobile flow temp
velocity     flow create 1.0 482748 temp mobile
fix	     1 all nve
fix	     2 flow temp/rescale 200 1.0 1.0 0.02 1.0
fix_modify   2 temp mobile

# Couette flow

#velocity     lower set 0.0 0.0 0.0
#velocity     upper set 3.0 0.0 0.0
#fix	     3 boundary setforce 0.0 0.0 0.0
#fix	     4 all enforce2d

# Poiseuille flow

velocity     boundary set 0.0 0.0 0.0
fix	     3 lower setforce 0.0 0.0 0.0
fix	     4 upper setforce 0.0 NULL 0.0
fix	     5 upper aveforce 0.0 -1.0 0.0
fix	     6 flow addforce 0.5 0.0 0.0
fix	     7 all enforce2d

# Run

timestep	0.003
thermo		500
thermo_modify	temp mobile
WARNING: Temperature for thermo pressure is not for group all (src/thermo.cpp:488)

#dump		1 all atom 500 dump.flow

#dump		2 all image 100 image.*.jpg type type #		zoom 1.6 adiam 1.5
#dump_modify	2 pad 5

#dump		3 all movie 100 movie.mpg type type #		zoom 1.6 adiam 1.5
#dump_modify	3 pad 5

run		10000
Neighbor list info ...
  update every 1 steps, delay 5 steps, check yes
  max neighbors/atom: 2000, page size: 100000
  master list distance cutoff = 1.42246
  ghost atom cutoff = 1.42246
  binsize = 0.71123, bins = 37 32 1
  1 neighbor lists, perpetual/occasional/extra = 1 0 0
  (1) pair lj/cut, perpetual
      attributes: half, newton on
      pair build: half/bin/atomonly/newton
      stencil: half/bin/2d/newton
      bin: standard
Per MPI rank memory allocation (min/avg/max) = 3.047 | 3.047 | 3.047 Mbytes
Step Temp E_pair E_mol TotEng Press Volume 
       0            1            0            0   0.71190476   0.52314537    571.54286 
     500    1.0990751  -0.36396768            0   0.41846911     2.522517    575.55806 
    1000            1  -0.34609791            0   0.36580685    1.9736175    584.67179 
    1500    1.2112861  -0.39062708            0   0.47169327     1.521881    587.24778 
    2000            1  -0.39956949            0   0.31233527    1.2496669    583.00676 
    2500    1.2236323  -0.40128446            0   0.46982521    1.4276891    570.03729 
    3000            1  -0.48849353            0   0.22341123    1.5091361    553.64637 
    3500    1.2404547  -0.63017551            0   0.25291012     1.768107    535.22599 
    4000            1  -0.71545964            0 -0.0035548789    2.2079822    516.73161 
    4500    1.2270239  -0.78740977            0  0.086114399    2.6094706    503.17906 
    5000            1   -0.8367971            0  -0.12489233     3.186175    498.73275 
    5500    1.2257721  -0.77200456            0   0.10062844    2.6369599    502.75573 
    6000            1   -0.6766551            0  0.035249665    2.2092944    512.08396 
    6500    1.2201203  -0.67876788            0   0.18984154    1.8784541    517.92079 
    7000            1  -0.68555696            0  0.026347797    1.8142356    516.44963 
    7500    1.2482526   -0.7345934            0   0.15404357    2.0253109     511.4042 
    8000            1  -0.70068231            0  0.011222455    2.1739831    504.55527 
    8500    1.2151375  -0.77680457            0  0.088257564    2.6264947    498.00946 
    9000            1  -0.74461165            0 -0.032706889     2.574656    498.14523 
    9500    1.2047533  -0.75768848            0   0.09998113    2.4174997     501.8877 
   10000            1  -0.67361996            0  0.038284798    2.2310948    507.57444 
Loop time of 0.353337 on 1 procs for 10000 steps with 420 atoms

Performance: 7335771.903 tau/day, 28301.589 timesteps/s
99.6% CPU use with 1 MPI tasks x 1 OpenMP threads

MPI task timing breakdown:
Section |  min time  |  avg time  |  max time  |%varavg| %total
---------------------------------------------------------------
Pair    | 0.12053    | 0.12053    | 0.12053    |   0.0 | 34.11
Neigh   | 0.033673   | 0.033673   | 0.033673   |   0.0 |  9.53
Comm    | 0.00895    | 0.00895    | 0.00895    |   0.0 |  2.53
Output  | 0.00023317 | 0.00023317 | 0.00023317 |   0.0 |  0.07
Modify  | 0.16577    | 0.16577    | 0.16577    |   0.0 | 46.92
Other   |            | 0.02418    |            |       |  6.84

Nlocal:    420 ave 420 max 420 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Nghost:    48 ave 48 max 48 min
Histogram: 1 0 0 0 0 0 0 0 0 0
Neighs:    1124 ave 1124 max 1124 min
Histogram: 1 0 0 0 0 0 0 0 0 0

Total # of neighbors = 1124
Ave neighs/atom = 2.67619
Neighbor list builds = 561
Dangerous builds = 0
Total wall time: 0:00:00
